| Can the Gibbs Free Energy of Adsorption Be Predicted Efficiently and Accurately: An M05-2X DFT Study. | |
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MedLine Citation:
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PMID: 21361266 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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This study presents new insight into the prediction of partitioning of organic compounds between a carbon surface (soot) and water, and it also sheds light on the sluggish desorption of interacting molecules from activated and nonactivated carbon surfaces. This paper provides details about the structure and interactions of benzene, polycyclic aromatic hydrocarbons, and aromatic nitrocompounds with a carbon surface modeled by coronene using a density functional theory approach along with the M05-2X functional. The adsorption was studied in vacuum and from water solution. The molecules studied are physisorbed on the carbon surface. While the intermolecular interactions of benzene and hydrocarbons are governed by dispersion forces, nitrocompounds are adsorbed also due to quite strong electrostatic interactions with all types of carbon surfaces. On the basis of these results, we conclude that the method of prediction presented in this study allows one to approach the experimental level of accuracy in predicting thermodynamic parameters of adsorption on a carbon surface from the gas phase. The empirical modification of the polarized continuum model leads also to a quantitative agreement with the experimental data for the Gibbs free energy values of the adsorption from water solution. |
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Authors:
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A Michalkova; L Gorb; F Hill; J Leszczynski |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-3-1 |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: - ISSN: 1520-5215 ISO Abbreviation: - Publication Date: 2011 Mar |
Date Detail:
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Created Date: 2011-3-2 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University , 1400 Lynch Street, P.O. Box 17910, Jackson, Mississippi 39217, United States. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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